Natural Product: ENC002772

NPs Basic Information

Download MOL File
Name
Prenylcandidusin C
Molecular Formula C26H26O6
IUPAC Name*
7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol
SMILES
CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)O)C
InChI
InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3
InChIKey
HWBQSNYBSJLMIS-UHFFFAOYSA-N
Synonyms
Prenylcandidusin C; CHEBI:67532; CHEMBL1795463; DTXSID301315811; Q27136001; 7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,6,9-trimethoxydibenzo[b,d]furan-2-ol; 1297472-20-8
CAS 1297472-20-8
PubChem CID 53354807
ChEMBL ID CHEMBL1795463
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Phenylbenzofurans
          • Direct Parent: Phenylbenzofurans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 434.5 ALogp: 6.4
HBD: 2 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 81.3 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.351

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.001 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.701 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 84.17%
Volume Distribution (VD): 0.527 Fu: 20.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.725 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.919 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.845 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.209 CYP2D6-substrate: 0.925
CYP3A4-inhibitor: 0.29 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 11.372 Half-life (T1/2): 0.427

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.705
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.473
Rat Oral Acute Toxicity: 0.107 Maximum Recommended Daily Dose: 0.838
Skin Sensitization: 0.674 Carcinogencity: 0.102
Eye Corrosion: 0.003 Eye Irritation: 0.687
Respiratory Toxicity: 0.608
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002760 0.847 D06GCK 0.450
ENC005879 0.727 D0Q0PR 0.333
ENC002471 0.624 D0Y7TS 0.323
ENC005880 0.585 D0NJ3V 0.311
ENC002758 0.582 D09DHY 0.310
ENC005867 0.577 D02LZB 0.302
ENC002475 0.573 D04AIT 0.301
ENC002853 0.553 D0A8FB 0.295
ENC002776 0.550 D0K8KX 0.284
ENC005868 0.549 D0V8HJ 0.284
*Note: the compound similarity was calculated by RDKIT.